1-{5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase ID: 357950
• Molecular Formular: C30H35N5O2
• Molecular Mass: 497.6312
• Monoisotopic Mass: 497.27907539
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c([nH]c2c1cccc2)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C30H35N5O2/c1-21-25(24-9-5-6-10-27(24)31-21)19-33-15-14-28-26(20-33)29(30(37)34-16-12-23(36)13-17-34)32-35(28)18-11-22-7-3-2-4-8-22/h2-10,23,31,36H,11-20H2,1H3
• InChIKey: LAYHTYASCVRNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 1-{5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• Synonyms: 1-{[5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8427775
• LogD (pH = 7.4): 2.5716066
• Log P: 3.1115239
• Molar Refractivity: 159.2421 cm^3
• Polarizability: 56.84685 Å^3
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -6.27
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 6